Try beta.chemspider
1-[(3-Methyl-2-thienyl)methyl]-4-phenylpiperazine
Cc1ccsc1CN2CCN(CC2)c3ccccc3
InChI=1S/C16H20N2S/c1-14-7-12-19-16(14)13-17-8-10-18(11-9-17)15-5-3-2-4-6-15/h2-7,12H,8-11,13H2,1H3
BDCMGQHOYWJYJL-UHFFFAOYSA-N
CSID:2115531, http://www.chemspider.com/Chemical-Structure.2115531.html (accessed 05:25, Jun 1, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 381.64 (Adapted Stein & Brown method) Melting Pt (deg C): 147.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-006 (Modified Grain method) Subcooled liquid VP: 2.31E-005 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 96.53 log Kow used: 3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 313.92 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.939E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (KowWin est) Log Kaw used: -7.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.139 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3901 Biowin2 (Non-Linear Model) : 0.0507 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0347 (months ) Biowin4 (Primary Survey Model) : 2.8151 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1457 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6226 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00308 Pa (2.31E-005 mm Hg) Log Koa (Koawin est ): 11.139 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000974 Octanol/air (Koa) model: 0.0338 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.034 Mackay model : 0.0723 Octanol/air (Koa) model: 0.73 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 294.4236 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.157 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0531 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.529E+004 Log Koc: 4.185 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.250 (BCF = 177.7) log Kow used: 3.83 (estimated) Volatilization from Water: Henry LC: 1.2E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.053E+005 hours (3.355E+004 days) Half-Life from Model Lake : 8.785E+006 hours (3.66E+005 days) Removal In Wastewater Treatment: Total removal: 22.95 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.69 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00477 0.872 1000 Water 9.67 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 1.91 1.3e+004 0 Persistence Time: 2.53e+003 hr
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